1-chlorosulfonyloxybutane

C4H9ClO3S — CID 13310121

IUPAC1-chlorosulfonyloxybutane
SMILESCCCCOS(=O)(=O)Cl
InChIInChI=1S/C4H9ClO3S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3
InChIKeyOWNSZSBRIOHAAJ-UHFFFAOYSA-N
MW172.63 g/mol
LogP1.29
Rot. Bonds4

About 1-chlorosulfonyloxybutane

1-chlorosulfonyloxybutane (PubChem CID 13310121) has the molecular formula C4H9ClO3S and a molecular weight of 172.63 g/mol. Its IUPAC name is 1-chlorosulfonyloxybutane.

Molecular Properties

Compound Name1-chlorosulfonyloxybutane
PubChem CID13310121
Molecular FormulaC4H9ClO3S
Molecular Weight172.63 g/mol
Exact Mass172.00
IUPAC Name1-chlorosulfonyloxybutane
SMILESCCCCOS(=O)(=O)Cl
InChIInChI=1S/C4H9ClO3S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3
InChIKeyOWNSZSBRIOHAAJ-UHFFFAOYSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.63
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-chlorosulfonyloxyoctane
CID 54334787
CID 87410650
CID 87410650
butyl hydrogen sulfate;hydrazine
CID 88762415
butyl hexadecyl sulfate
CID 174632644
butyl hydrogen sulfate;phosphane
CID 173112718
butyl hydrogen sulfate;heptane
CID 175360663
butyl pentane-1-sulfonate
CID 87956203
bis[3-(2-butoxyethoxy)propyl] sulfate
CID 139845241
dodecyl sulfamate;indigane
CID 174847120
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
pentyl ethanesulfonate
CID 19609002

Frequently Asked Questions

What is the IUPAC name of 1-chlorosulfonyloxybutane?
The IUPAC name of 1-chlorosulfonyloxybutane (CID 13310121) is 1-chlorosulfonyloxybutane.
What is the SMILES notation for 1-chlorosulfonyloxybutane?
The canonical SMILES for 1-chlorosulfonyloxybutane is CCCCOS(=O)(=O)Cl.
What is the InChIKey of 1-chlorosulfonyloxybutane?
The InChIKey is OWNSZSBRIOHAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO3S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3.
What are the key properties of 1-chlorosulfonyloxybutane?
1-chlorosulfonyloxybutane has a molecular weight of 172.63 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorosulfonyloxybutane is sourced from PubChem (CID 13310121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).